The field of computational catalysis has existed in one form or another for at least 30 years. Its ultimate goal - the design of a novel catalyst entirely from the computer. While this goal has not been reached yet, the 21st Century has already seen key advances in capturing the…
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Heterogeneous catalysis and mathematical modeling are essential components of the continuing search for better utilization of raw materials and energy, with reduced impact on the environment. Numerical modeling of chemical systems has progressed rapidly due to increases in compu…
The book provides a comprehensive treatment of combinatorial development of heterogeneous catalysts. In particular, two computer-aided approaches that have played a key role in combinatorial catalysis and high-throughput experimentation during the last decade - evolutionary opti…
